[(1R,2R,4R,5R)-2-[2-(Butanoylamino)-6-Oxo-3H-Purin-9-Yl]-7-Hydroxy-7-Oxo-3,6,8-Trioxa-7-Phosphabicyclo[3.3.0]Octan-4-Yl]Methyl Butanoate
[CAS# 32266-35-6]

Identification

• Name: [(1R,2R,4R,5R)-2-[2-(Butanoylamino)-6-Oxo-3H-Purin-9-Yl]-7-Hydroxy-7-Oxo-3,6,8-Trioxa-7-Phosphabicyclo[3.3.0]Octan-4-Yl]Methyl Butanoate
• Synonyms: Butanoic Acid [(1R,2R,4R,5R)-7-Hydroxy-7-Oxo-2-[6-Oxo-2-(1-Oxobutylamino)-3H-Purin-9-Yl]-3,6,8-Trioxa-7$L^{5}-Phosphabicyclo[3.3.0]Octan-4-Yl]Methyl Ester; Butyric Acid [(1R,2R,4R,5R)-2-(2-Butyramido-6-Keto-3H-Purin-9-Yl)-7-Hydroxy-7-Keto-3,6,8-Trioxa-7$L^{5}-Phosphabicyclo[3.3.0]Octan-4-Yl]Methyl Ester; Pdsp2_001074
• Molecular Formula: C₁₈H₂₄N₅O₉P
• Molecular Weight: 485.39
• CAS Registry Number: 32266-35-6
• SMILES: [C@@H]12O[P](O[C@@H]1[C@H](O[C@H]2[N]3C4=C(N=C3)C(=O)N=C(N4)NC(=O)CCC)COC(=O)CCC)(O)=O
• InChI: 1S/C18H24N5O9P/c1-3-5-10(24)20-18-21-15-12(16(26)22-18)19-8-23(15)17-14-13(31-33(27,28)32-14)9(30-17)7-29-11(25)6-4-2/h8-9,13-14,17H,3-7H2,1-2H3,(H,27,28)(H2,20,21,22,24,26)/t9-,13-,14-,17-/m1/s1
• InChIKey: QYBMFOHWPCKWQB-KRQFVHPKSA-N

Properties

• Density: 1.806g/cm³ (Cal.)